galeterone   

GtoPdb Ligand ID: 8638

Synonyms: TOK-001 | VN/124-1
Compound class: Synthetic organic
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 1
Topological polar surface area 38.05
Molecular weight 388.25
XLogP 5.12
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Canonical SMILES OC1CCC2(C(=CCC3C2CCC2(C3CC=C2n2cnc3c2cccc3)C)C1)C
Isomeric SMILES O[C@H]1CC[C@]2(C(=CC[C@@H]3[C@@H]2CC[C@]2([C@H]3CC=C2n2cnc3c2cccc3)C)C1)C
InChI InChI=1S/C26H32N2O/c1-25-13-11-18(29)15-17(25)7-8-19-20-9-10-24(26(20,2)14-12-21(19)25)28-16-27-22-5-3-4-6-23(22)28/h3-7,10,16,18-21,29H,8-9,11-15H2,1-2H3/t18-,19-,20-,21-,25-,26-/m0/s1
InChI Key PAFKTGFSEFKSQG-PAASFTFBSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(3S,8R,9S,10R,13S,14S)-17-(benzimidazol-1-yl)-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-3-ol
Synonyms
TOK-001 | VN/124-1
Database Links
CAS Registry No. 851983-85-2 (source: Scifinder)
ChEMBL Ligand CHEMBL2105738
GtoPdb PubChem SID 252166838
PubChem CID 11188409
RCSB PDB Ligand TOK
Search Google for chemical match using the InChIKey PAFKTGFSEFKSQG-PAASFTFBSA-N
Search Google for chemicals with the same backbone PAFKTGFSEFKSQG
Search UniChem for chemical match using the InChIKey PAFKTGFSEFKSQG-PAASFTFBSA-N
Search UniChem for chemicals with the same backbone PAFKTGFSEFKSQG
SynPHARM 82517 (in complex with CYP17A1)
Wikipedia Galeterone

Product suppliers

View disclaimer

Tocris
Galeterone
Cat. No. 6108